7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine

C18H13BrClN3 — CID 135783989

IUPAC7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC#CC/N=C1\CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1
InChIInChI=1S/C18H13BrClN3/c1-2-9-21-17-11-22-18(13-5-3-4-6-15(13)20)14-10-12(19)7-8-16(14)23-17/h1,3-8,10H,9,11H2,(H,21,23)
InChIKeyBTOWFRWBMOVLNF-UHFFFAOYSA-N
MW386.68 g/mol
LogP4.40
Rot. Bonds2

About 7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine

7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine (PubChem CID 135783989) has the molecular formula C18H13BrClN3 and a molecular weight of 386.68 g/mol. Its IUPAC name is 7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine.

Molecular Properties

Compound Name7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine
PubChem CID135783989
Molecular FormulaC18H13BrClN3
Molecular Weight386.68 g/mol
Exact Mass385.00
IUPAC Name7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine
SMILESC#CC/N=C1\CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1
InChIInChI=1S/C18H13BrClN3/c1-2-9-21-17-11-22-18(13-5-3-4-6-15(13)20)14-10-12(19)7-8-16(14)23-17/h1,3-8,10H,9,11H2,(H,21,23)
InChIKeyBTOWFRWBMOVLNF-UHFFFAOYSA-N
XLogP4.40
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.68
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The IUPAC name of 7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine (CID 135783989) is 7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine.
What is the SMILES notation for 7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The canonical SMILES for 7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine is C#CC/N=C1\CN=C(c2ccccc2Cl)c2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
The InChIKey is BTOWFRWBMOVLNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClN3/c1-2-9-21-17-11-22-18(13-5-3-4-6-15(13)20)14-10-12(19)7-8-16(14)23-17/h1,3-8,10H,9,11H2,(H,21,23).
What are the key properties of 7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine?
7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine has a molecular weight of 386.68 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-(2-chlorophenyl)-N-prop-2-ynyl-1,3-dihydro-1,4-benzodiazepin-2-imine is sourced from PubChem (CID 135783989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).